5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

C23H25N5O2S — CID 46354460

IUPAC5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccccc1)c1nnc(CCC(=O)N2CCN(Cc3ccccc3)CC2)s1
InChIInChI=1S/C23H25N5O2S/c29-21(28-15-13-27(14-16-28)17-18-7-3-1-4-8-18)12-11-20-25-26-23(31-20)22(30)24-19-9-5-2-6-10-19/h1-10H,11-17H2,(H,24,30)
InChIKeyGMCMMJYHEVFTGG-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.07
Rot. Bonds7

About 5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46354460) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID46354460
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccccc1)c1nnc(CCC(=O)N2CCN(Cc3ccccc3)CC2)s1
InChIInChI=1S/C23H25N5O2S/c29-21(28-15-13-27(14-16-28)17-18-7-3-1-4-8-18)12-11-20-25-26-23(31-20)22(30)24-19-9-5-2-6-10-19/h1-10H,11-17H2,(H,24,30)
InChIKeyGMCMMJYHEVFTGG-UHFFFAOYSA-N
XLogP3.07
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(azepan-1-yl)-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320288
5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46354488
5-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353979
N-(3-methylphenyl)-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354761
1-(4-benzylpiperazin-1-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one
CID 110385656
5-[3-oxo-3-[3-(4-propylpiperazin-1-yl)propylamino]propyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46354535
5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 112809366
5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810335
5-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46354456
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
2-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-N-phenylacetamide
CID 30863583
5-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46354459

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (CID 46354460) is 5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccccc1)c1nnc(CCC(=O)N2CCN(Cc3ccccc3)CC2)s1.
What is the InChIKey of 5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is GMCMMJYHEVFTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c29-21(28-15-13-27(14-16-28)17-18-7-3-1-4-8-18)12-11-20-25-26-23(31-20)22(30)24-19-9-5-2-6-10-19/h1-10H,11-17H2,(H,24,30).
What are the key properties of 5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 435.55 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46354460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).